(1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

C28H29F2N5O3S2 — CID 118009163

IUPAC(1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESC[C@H](C#N)NC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C28H29F2N5O3S2/c1-17(15-31)33-27(36)23-14-19(29)4-8-22(23)25-26(39-28(34-25)24-9-5-20(30)16-32-24)18-2-6-21(7-3-18)35-10-12-40(37,38)13-11-35/h2-3,5-7,9,16-17,19,22-23H,4,8,10-14H2,1H3,(H,33,36)/t17-,19+,22-,23-/m1/s1
InChIKeyITVDXZKVOOYKTG-ANEJOOLBSA-N
MW585.70 g/mol
LogP4.50
Rot. Bonds6

About (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

(1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (PubChem CID 118009163) has the molecular formula C28H29F2N5O3S2 and a molecular weight of 585.70 g/mol. Its IUPAC name is (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
PubChem CID118009163
Molecular FormulaC28H29F2N5O3S2
Molecular Weight585.70 g/mol
Exact Mass585.17
IUPAC Name(1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
SMILESC[C@H](C#N)NC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C28H29F2N5O3S2/c1-17(15-31)33-27(36)23-14-19(29)4-8-22(23)25-26(39-28(34-25)24-9-5-20(30)16-32-24)18-2-6-21(7-3-18)35-10-12-40(37,38)13-11-35/h2-3,5-7,9,16-17,19,22-23H,4,8,10-14H2,1H3,(H,33,36)/t17-,19+,22-,23-/m1/s1
InChIKeyITVDXZKVOOYKTG-ANEJOOLBSA-N
XLogP4.50
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (CID 118009163) is (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is C[C@H](C#N)NC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
The InChIKey is ITVDXZKVOOYKTG-ANEJOOLBSA-N. The full InChI is InChI=1S/C28H29F2N5O3S2/c1-17(15-31)33-27(36)23-14-19(29)4-8-22(23)25-26(39-28(34-25)24-9-5-20(30)16-32-24)18-2-6-21(7-3-18)35-10-12-40(37,38)13-11-35/h2-3,5-7,9,16-17,19,22-23H,4,8,10-14H2,1H3,(H,33,36)/t17-,19+,22-,23-/m1/s1.
What are the key properties of (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?
(1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide has a molecular weight of 585.70 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-[(1R)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118009163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).